Abstract
A simple framework to study the effects of (small) external perturbations on conceptual density functional theory descriptors is discussed. Based on this, the general expressions recently presented for the perturbed chemical potential are revisited. Additionally, new formulas that take into account the effect of the molecular environment on the chemical hardness are derived. Some consequences of this framework are analyzed in the context of several magnitudes that characterize charge transfer reactions. It is expected that the resulting formulas provide more accurate results when the unperturbed chemical potentials and chemical hardnesses of the reagents are not significantly different between them.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
